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Benzenesulfonamide, 3-Amino-4-Hydroxy-N-Methyl-, Hydrochloride (1:1)
CAS: 85237-56-5 | C7H11ClN2O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85237-56-5
Molecular Formula:
C7H11ClN2O3S
Molecular Mass:
238.70 g/mol
Names and Synonyms:
Benzenesulfonamide, 3-Amino-4-Hydroxy-N-Methyl-, Hydrochloride (1:1)
Benzenesulfonamide, 3-amino-4-hydroxy-N-methyl-, hydrochloride (1:1)
Benzenesulfonamide, 3-amino-4-hydroxy-N-methyl-, monohydrochloride
3-Amino-4-hydroxy-N-methylbenzene-1-sulfonamide hydrochloride
3-Amino-4-hydroxy-N-methylbenzenesulfonamide hydrochloride
Identifiers:
SMILES:
CNS(=O)(=O)c1ccc(O)c(N)c1.Cl
InChI:
InChI=1S/C7H10N2O3S.ClH/c1-9-13(11,12)5-2-3-7(10)6(8)4-5;/h2-4,9-10H,8H2,1H3;1H
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.70 g/mol | CAS Common Chemistry |
| 238.696 g/mol | RDKit | |
| 238.017890892 g/mol | RDKit | |
| Canonical SMILES | Cl.O=S(=O)(NC)C1=CC=C(O)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2O3S.ClH/c1-9-13(11,12)5-2-3-7(10)6(8)4-5;/h2-4,9-10H,8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=GHHAVLSLVYARGK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenesulfonamide, 3-amino-4-hydroxy-N-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.42 Ų | RDKit |
| LogP | 0.30429999999999985 | RDKit |
| Molar Refractivity | 56.01270000000002 | RDKit |
